8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

C34H26N2OS+2 — CID 21342694

IUPAC8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1cccc2c1SC1(Oc3c(cccc3-c3ccccc3)C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2
InChIInChI=1S/C34H26N2OS/c1-25-13-11-17-28-24-36(30-20-9-4-10-21-30)34(38-33(25)28)35(29-18-7-3-8-19-29)23-27-16-12-22-31(32(27)37-34)26-14-5-2-6-15-26/h2-24H,1H3/q+2
InChIKeyQLVQPZLQRYJXRM-UHFFFAOYSA-N
MW510.66 g/mol
LogP8.00
Rot. Bonds3

About 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]

8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (PubChem CID 21342694) has the molecular formula C34H26N2OS+2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].

Molecular Properties

Compound Name8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
PubChem CID21342694
Molecular FormulaC34H26N2OS+2
Molecular Weight510.66 g/mol
Exact Mass510.18
IUPAC Name8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]
SMILESCc1cccc2c1SC1(Oc3c(cccc3-c3ccccc3)C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2
InChIInChI=1S/C34H26N2OS/c1-25-13-11-17-28-24-36(30-20-9-4-10-21-30)34(38-33(25)28)35(29-18-7-3-8-19-29)23-27-16-12-22-31(32(27)37-34)26-14-5-2-6-15-26/h2-24H,1H3/q+2
InChIKeyQLVQPZLQRYJXRM-UHFFFAOYSA-N
XLogP8.00
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The IUPAC name of 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] (CID 21342694) is 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium].
What is the SMILES notation for 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The canonical SMILES for 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is Cc1cccc2c1SC1(Oc3c(cccc3-c3ccccc3)C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
The InChIKey is QLVQPZLQRYJXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2OS/c1-25-13-11-17-28-24-36(30-20-9-4-10-21-30)34(38-33(25)28)35(29-18-7-3-8-19-29)23-27-16-12-22-31(32(27)37-34)26-14-5-2-6-15-26/h2-24H,1H3/q+2.
What are the key properties of 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium]?
8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] has a molecular weight of 510.66 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3,3',8'-triphenylspiro[1,3-benzothiazin-3-ium-2,2'-1,3-benzoxazin-3-ium] is sourced from PubChem (CID 21342694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).